data_16954
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Structure of the AML1-ETO Nervy Domain - PKA(RIIa) complex and its contribution to AML1-ETO activity
;
_BMRB_accession_number 16954
_BMRB_flat_file_name bmr16954.str
_Entry_type original
_Submission_date 2010-05-25
_Accession_date 2010-05-25
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Corpora Takeshi A. .
2 Cierpecki Tomasz . .
3 Bushweller John . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 3
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 735
"13C chemical shifts" 470
"15N chemical shifts" 134
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2010-09-29 update BMRB 'update entry citation'
2010-08-19 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_Nervy_entry_citation1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Structure of the AML1-ETO NHR3-PKA(RII) Complex and Its Contribution to AML1-ETO Activity.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 20708017
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Corpora Takeshi . .
2 Roudaia Liya . .
3 Oo 'Zaw Min' . .
4 Chen Wei . .
5 Manuylova Ekaterina . .
6 Cai Xiongwei . .
7 Chen Michael J. .
8 Cierpicki Tomasz . .
9 Speck Nancy A. .
10 Bushweller John H. .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_name_full 'Journal of molecular biology'
_Journal_volume 402
_Journal_issue 3
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 560
_Page_last 577
_Year 2010
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'NHR3/PKA(RIIa) Complex'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'PKA(RIIa) 1' $PKA(RIIa)
'PKA(RIIa) 2' $PKA(RIIa)
NHR3 $NHR3
stop_
_System_molecular_weight 15427.71
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details 'PKA(RIIa) forms a homodimer which interacts with the NHR3 monomer.'
save_
########################
# Monomeric polymers #
########################
save_PKA(RIIa)
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common PKA(RIIa)
_Molecular_mass 5621.476
_Mol_thiol_state 'not present'
loop_
_Biological_function
'Regulatory domain of type II protein kinase-A (PKA(RIIa). Recognizes and regulates the binding to different members of the A-kinase anchoring protein (AKAP) family for phosphorylation of targets.'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 50
_Mol_residue_sequence
;
GAMGSMSHIQIPPGLTELLQ
GYTVEVLRQQPPDLVEFAVE
YFTRLREARA
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 ALA 3 MET 4 GLY 5 SER
6 MET 7 SER 8 HIS 9 ILE 10 GLN
11 ILE 12 PRO 13 PRO 14 GLY 15 LEU
16 THR 17 GLU 18 LEU 19 LEU 20 GLN
21 GLY 22 TYR 23 THR 24 VAL 25 GLU
26 VAL 27 LEU 28 ARG 29 GLN 30 GLN
31 PRO 32 PRO 33 ASP 34 LEU 35 VAL
36 GLU 37 PHE 38 ALA 39 VAL 40 GLU
41 TYR 42 PHE 43 THR 44 ARG 45 LEU
46 ARG 47 GLU 48 ALA 49 ARG 50 ALA
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-07-15
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
PDB 2HWN "Crystal Structure Of Rii Alpha DimerizationDOCKING DOMAIN OF PKA Bound To The D-Akap2 Peptide" 88.00 45 97.73 100.00 9.78e-22
PDB 2IZX "Molecular Basis Of Akap Specificity For Pka Regulatory Subunits" 82.00 41 100.00 100.00 3.12e-19
PDB 2KYG "Structure Of The Aml1-Eto Nervy Domain - Pka(Riia) Complex And Its Contribution To Aml1-Eto Activity" 100.00 50 100.00 100.00 7.92e-27
DBJ BAF85731 "unnamed protein product [Homo sapiens]" 90.00 404 100.00 100.00 1.52e-21
DBJ BAG73608 "protein kinase, cAMP-dependent, regulatory, type II alpha [synthetic construct]" 90.00 404 100.00 100.00 1.56e-21
DBJ BAK63879 "cAMP-dependent protein kinase type II-alpha regulatory subunit [Pan troglodytes]" 90.00 404 100.00 100.00 1.64e-21
EMBL CAA33094 "unnamed protein product [Homo sapiens]" 90.00 404 100.00 100.00 1.56e-21
EMBL CAA67817 "cAMP-dependent protein kinase [Homo sapiens]" 90.00 87 100.00 100.00 1.28e-22
GB AAH02763 "PRKAR2A protein [Homo sapiens]" 90.00 382 100.00 100.00 1.44e-21
GB AAM97689 "cAMP-dependent protein kinase type II-alpha regulatory chain [Rattus norvegicus]" 88.00 401 97.73 100.00 1.07e-20
GB AAP35889 "protein kinase, cAMP-dependent, regulatory, type II, alpha [Homo sapiens]" 90.00 382 100.00 100.00 1.44e-21
GB AAP36931 "Homo sapiens protein kinase, cAMP-dependent, regulatory, type II, alpha [synthetic construct]" 90.00 383 100.00 100.00 1.54e-21
GB AAX29035 "protein kinase cAMP-dependent regulatory type II, alpha, partial [synthetic construct]" 90.00 383 100.00 100.00 1.54e-21
PRF 1506340A "cAMP dependent protein kinase RIIalpha" 90.00 404 100.00 100.00 1.56e-21
REF NP_001266877 "cAMP-dependent protein kinase type II-alpha regulatory subunit [Pan troglodytes]" 90.00 404 100.00 100.00 1.64e-21
REF NP_004148 "cAMP-dependent protein kinase type II-alpha regulatory subunit [Homo sapiens]" 90.00 404 100.00 100.00 1.56e-21
REF NP_062137 "cAMP-dependent protein kinase type II-alpha regulatory subunit [Rattus norvegicus]" 88.00 401 97.73 100.00 1.07e-20
REF XP_003894514 "PREDICTED: cAMP-dependent protein kinase type II-alpha regulatory subunit-like isoform X1 [Papio anubis]" 90.00 105 97.78 100.00 1.92e-22
REF XP_005075011 "PREDICTED: cAMP-dependent protein kinase type II-alpha regulatory subunit [Mesocricetus auratus]" 90.00 402 97.78 100.00 1.77e-21
SP P12368 "RecName: Full=cAMP-dependent protein kinase type II-alpha regulatory subunit" 88.00 401 97.73 100.00 1.07e-20
SP P13861 "RecName: Full=cAMP-dependent protein kinase type II-alpha regulatory subunit" 90.00 404 100.00 100.00 1.56e-21
stop_
save_
save_NHR3
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common NHR3
_Molecular_mass 4184.758
_Mol_thiol_state 'not present'
loop_
_Biological_function
'Nervy homology region 3 acts as an A-kinase anchoring protein (AKAP), and recruits type II protein kinase-A (PKA(RIIa)).'
stop_
_Details .
_Residue_count 38
_Mol_residue_sequence
;
AMADIGSASGYVPEEIWKKA
EEAVNEVKRQAMTELQKA
;
loop_
_Residue_seq_code
_Residue_label
1 ALA 2 MET 3 ALA 4 ASP 5 ILE
6 GLY 7 SER 8 ALA 9 SER 10 GLY
11 TYR 12 VAL 13 PRO 14 GLU 15 GLU
16 ILE 17 TRP 18 LYS 19 LYS 20 ALA
21 GLU 22 GLU 23 ALA 24 VAL 25 ASN
26 GLU 27 VAL 28 LYS 29 ARG 30 GLN
31 ALA 32 MET 33 THR 34 GLU 35 LEU
36 GLN 37 LYS 38 ALA
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-30
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
PDB 2KYG "Structure Of The Aml1-Eto Nervy Domain - Pka(Riia) Complex And Its Contribution To Aml1-Eto Activity" 100.00 38 100.00 100.00 5.25e-17
DBJ BAA03089 "AML1-MTG8 fusion protein [Homo sapiens]" 81.58 752 100.00 100.00 3.71e-10
DBJ BAA03247 "MTG8 protein [Homo sapiens]" 81.58 567 100.00 100.00 6.75e-10
DBJ BAA03558 "MTG8b protein [Homo sapiens]" 81.58 604 100.00 100.00 5.68e-10
DBJ BAA06774 "Cbfa2t1h [Mus musculus]" 81.58 577 100.00 100.00 5.42e-10
DBJ BAA07755 "MTG8a protein [Homo sapiens]" 81.58 577 100.00 100.00 6.91e-10
EMBL CAA56311 "ETO [Homo sapiens]" 81.58 574 100.00 100.00 7.30e-10
EMBL CAG33073 "CBFA2T1 [Homo sapiens]" 81.58 577 100.00 100.00 6.91e-10
GB AAB34819 "AMLI-ETO fusion protein, partial [Homo sapiens]" 81.58 588 100.00 100.00 7.44e-10
GB AAC28931 "putative transcription factor [Homo sapiens]" 81.58 577 100.00 100.00 6.91e-10
GB AAC28932 "putative transcription factor [Homo sapiens]" 81.58 604 100.00 100.00 5.68e-10
GB AAH05850 "Runt-related transcription factor 1; translocated to, 1 (cyclin D-related) [Homo sapiens]" 81.58 567 100.00 100.00 6.75e-10
GB AAH67078 "Runt-related transcription factor 1; translocated to, 1 (cyclin D-related) [Homo sapiens]" 81.58 567 100.00 100.00 6.75e-10
REF NP_001102127 "protein CBFA2T1 [Rattus norvegicus]" 81.58 577 100.00 100.00 7.40e-10
REF NP_001104496 "protein CBFA2T1 isoform 2 [Mus musculus]" 81.58 584 100.00 100.00 5.37e-10
REF NP_001104497 "protein CBFA2T1 isoform 1 [Mus musculus]" 81.58 604 100.00 100.00 5.52e-10
REF NP_001185554 "protein CBFA2T1 isoform A [Homo sapiens]" 81.58 577 100.00 100.00 6.91e-10
REF NP_001185555 "protein CBFA2T1 isoform B [Homo sapiens]" 81.58 604 100.00 100.00 5.68e-10
SP Q06455 "RecName: Full=Protein CBFA2T1; AltName: Full=Cyclin-D-related protein; AltName: Full=Eight twenty one protein; AltName: Full=Pr" 81.58 604 100.00 100.00 5.68e-10
SP Q61909 "RecName: Full=Protein CBFA2T1; AltName: Full=Protein MTG8 [Mus musculus]" 81.58 577 100.00 100.00 5.42e-10
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$PKA(RIIa) Human 9606 Eukaryota Metazoa Homo sapiens
$NHR3 Human 9606 Eukaryota Metazoa Homo sapiens
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$PKA(RIIa) 'recombinant technology' . Escherichia coli . 'pHis Parallel 2'
$NHR3 'recombinant technology' . Escherichia coli . pET-32a
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_CN-labelled_NHR3_in_complex_with_unlabelled_PKA(RIIa)
_Saveframe_category sample
_Sample_type solution
_Details
;
20 mM NaPi pH=4.0
1 mM EDTA
temp=30 C
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$NHR3 2 mM '[U-99% 13C; U-99% 15N]'
$PKA(RIIa) 4 mM 'natural abundance'
NaPi 20 mM 'natural abundance'
EDTA 1 mM 'natural abundance'
stop_
save_
save_CN-labelled_PKA(RIIa)_in_complex_with_unlabelled_NHR3
_Saveframe_category sample
_Sample_type solution
_Details
;
20 mM NaPi pH=4.0
1 mM EDTA
temp=30 C
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$PKA(RIIa) 4 mM '[U-99% 13C; U-99% 15N]'
$NHR3 2 mM 'natural abundance'
NaPi 20 mM 'natural abundance'
EDTA 1 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_NMRDraw
_Saveframe_category software
_Name NMRDraw
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
'peak picking'
stop_
_Details .
save_
save_TALOS
_Saveframe_category software
_Name TALOS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_Procheck
_Saveframe_category software
_Name Procheck
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Shamu
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Avance
_Field_strength 600
_Details .
save_
save_Flipper
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Avance
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $CN-labelled_NHR3_in_complex_with_unlabelled_PKA(RIIa)
save_
save_3D_CBCA(CO)NH_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $CN-labelled_NHR3_in_complex_with_unlabelled_PKA(RIIa)
save_
save_3D_HNCO_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $CN-labelled_NHR3_in_complex_with_unlabelled_PKA(RIIa)
save_
save_3D_HNCACB_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $CN-labelled_NHR3_in_complex_with_unlabelled_PKA(RIIa)
save_
save_3D_HCCH-TOCSY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $CN-labelled_NHR3_in_complex_with_unlabelled_PKA(RIIa)
save_
save_3D_HNHA_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNHA'
_Sample_label $CN-labelled_NHR3_in_complex_with_unlabelled_PKA(RIIa)
save_
save_3D_H(CCO)NH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CCO)NH'
_Sample_label $CN-labelled_NHR3_in_complex_with_unlabelled_PKA(RIIa)
save_
save_3D_1H-15N_NOESY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $CN-labelled_NHR3_in_complex_with_unlabelled_PKA(RIIa)
save_
save_3D_1H-13C_NOESY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $CN-labelled_NHR3_in_complex_with_unlabelled_PKA(RIIa)
save_
save_2D_1H-15N_HSQC_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $CN-labelled_PKA(RIIa)_in_complex_with_unlabelled_NHR3
save_
save_3D_CBCA(CO)NH_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $CN-labelled_PKA(RIIa)_in_complex_with_unlabelled_NHR3
save_
save_3D_HNCO_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $CN-labelled_PKA(RIIa)_in_complex_with_unlabelled_NHR3
save_
save_3D_HNCACB_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $CN-labelled_PKA(RIIa)_in_complex_with_unlabelled_NHR3
save_
save_3D_HCCH-TOCSY_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $CN-labelled_PKA(RIIa)_in_complex_with_unlabelled_NHR3
save_
save_3D_HNHA_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNHA'
_Sample_label $CN-labelled_PKA(RIIa)_in_complex_with_unlabelled_NHR3
save_
save_3D_H(CCO)NH_16
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CCO)NH'
_Sample_label $CN-labelled_PKA(RIIa)_in_complex_with_unlabelled_NHR3
save_
save_3D_1H-15N_NOESY_17
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $CN-labelled_PKA(RIIa)_in_complex_with_unlabelled_NHR3
save_
save_3D_1H-13C_NOESY_18
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $CN-labelled_PKA(RIIa)_in_complex_with_unlabelled_NHR3
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details
;
20 mM NaPi pH=4.0
1 mM EDTA
temp=30 C
;
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.0 . M
pH 4.0 . pH
pressure 1 . atm
temperature 303 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1_1
_Saveframe_category assigned_chemical_shifts
_Details
;
The highest value of the estimated chemical shift errors:
H: 0.08, the majority of the errors for H's were 0.02 or less.
C: 0.42; N: 0.22.
;
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D CBCA(CO)NH'
'3D HNCO'
'3D HNCACB'
'3D HCCH-TOCSY'
'3D HNHA'
'3D H(CCO)NH'
'3D 1H-15N NOESY'
'3D 1H-13C NOESY'
stop_
loop_
_Sample_label
$CN-labelled_NHR3_in_complex_with_unlabelled_PKA(RIIa)
$CN-labelled_PKA(RIIa)_in_complex_with_unlabelled_NHR3
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'PKA(RIIa) 1'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 GLY HA2 H 3.807 0.08 1
2 1 1 GLY HA3 H 3.807 0.08 1
3 1 1 GLY C C 169.898 0.42 1
4 2 2 ALA H H 8.586 0.08 6
5 2 2 ALA HB H 1.350 0.08 6
6 2 2 ALA C C 177.821 0.42 6
7 2 2 ALA N N 123.757 0.22 6
8 3 3 MET H H 8.497 0.08 1
9 3 3 MET HA H 4.304 0.08 1
10 3 3 MET HB2 H 2.010 0.08 1
11 3 3 MET HB3 H 2.010 0.08 1
12 3 3 MET HG2 H 2.525 0.08 1
13 3 3 MET HG3 H 2.525 0.08 1
14 3 3 MET C C 176.787 0.42 1
15 3 3 MET N N 119.836 0.22 1
16 4 4 GLY H H 8.382 0.08 1
17 4 4 GLY HA2 H 4.449 0.08 1
18 4 4 GLY HA3 H 3.939 0.08 1
19 4 4 GLY C C 174.273 0.42 1
20 4 4 GLY N N 110.199 0.22 1
21 5 5 SER H H 8.213 0.08 1
22 5 5 SER HA H 4.399 0.08 1
23 5 5 SER HB2 H 3.828 0.08 1
24 5 5 SER HB3 H 3.828 0.08 1
25 5 5 SER C C 174.807 0.42 1
26 5 5 SER N N 115.656 0.22 1
27 6 6 MET H H 8.408 0.08 6
28 6 6 MET HA H 4.472 0.08 6
29 6 6 MET HB2 H 1.992 0.08 6
30 6 6 MET HB3 H 1.992 0.08 6
31 6 6 MET HG2 H 2.506 0.08 6
32 6 6 MET HG3 H 2.506 0.08 6
33 6 6 MET C C 176.121 0.42 6
34 6 6 MET CA C 55.517 0.42 6
35 6 6 MET N N 121.922 0.22 6
36 7 7 SER H H 8.135 0.08 1
37 7 7 SER HA H 4.301 0.08 1
38 7 7 SER HB2 H 3.749 0.08 1
39 7 7 SER HB3 H 3.749 0.08 1
40 7 7 SER C C 174.260 0.42 1
41 7 7 SER CA C 58.673 0.42 1
42 7 7 SER CB C 63.791 0.42 1
43 7 7 SER N N 116.025 0.22 1
44 8 8 HIS H H 8.356 0.08 6
45 8 8 HIS HA H 4.703 0.08 6
46 8 8 HIS HB2 H 3.228 0.08 6
47 8 8 HIS HB3 H 3.076 0.08 6
48 8 8 HIS HD2 H 7.217 0.08 6
49 8 8 HIS C C 173.847 0.42 6
50 8 8 HIS CA C 55.082 0.42 6
51 8 8 HIS CB C 28.990 0.42 6
52 8 8 HIS CD2 C 119.897 0.42 6
53 8 8 HIS N N 119.944 0.22 6
54 9 9 ILE H H 8.014 0.08 6
55 9 9 ILE HA H 4.045 0.08 6
56 9 9 ILE HB H 1.703 0.08 6
57 9 9 ILE HD1 H 0.788 0.08 6
58 9 9 ILE HG12 H 1.378 0.08 6
59 9 9 ILE HG13 H 1.099 0.08 6
60 9 9 ILE HG2 H 0.757 0.08 6
61 9 9 ILE C C 174.759 0.42 6
62 9 9 ILE CA C 60.708 0.42 6
63 9 9 ILE CB C 38.360 0.42 6
64 9 9 ILE CD1 C 13.389 0.42 6
65 9 9 ILE CG1 C 27.408 0.42 6
66 9 9 ILE CG2 C 18.209 0.42 6
67 9 9 ILE N N 122.704 0.22 6
68 10 10 GLN H H 8.179 0.08 6
69 10 10 GLN HA H 4.410 0.08 6
70 10 10 GLN HB2 H 1.933 0.08 6
71 10 10 GLN HB3 H 1.799 0.08 6
72 10 10 GLN HE21 H 7.394 0.08 6
73 10 10 GLN HE22 H 6.793 0.08 6
74 10 10 GLN HG2 H 2.196 0.08 6
75 10 10 GLN HG3 H 2.196 0.08 6
76 10 10 GLN C C 174.646 0.42 6
77 10 10 GLN CA C 54.182 0.42 6
78 10 10 GLN CB C 30.825 0.42 6
79 10 10 GLN CG C 33.475 0.42 6
80 10 10 GLN N N 124.923 0.22 6
81 10 10 GLN NE2 N 112.144 0.22 6
82 11 11 ILE H H 8.516 0.08 6
83 11 11 ILE HA H 4.140 0.08 6
84 11 11 ILE HB H 1.966 0.08 6
85 11 11 ILE HD1 H 0.736 0.08 6
86 11 11 ILE HG12 H 1.516 0.08 6
87 11 11 ILE HG13 H 1.301 0.08 6
88 11 11 ILE HG2 H 0.892 0.08 6
89 11 11 ILE CA C 57.584 0.42 6
90 11 11 ILE CB C 36.911 0.42 6
91 11 11 ILE CD1 C 11.380 0.42 6
92 11 11 ILE CG1 C 27.176 0.42 6
93 11 11 ILE CG2 C 17.411 0.42 6
94 11 11 ILE N N 124.850 0.22 6
95 12 12 PRO HA H 4.711 0.08 6
96 12 12 PRO HB2 H 2.362 0.08 6
97 12 12 PRO HB3 H 1.821 0.08 6
98 12 12 PRO HD2 H 3.934 0.08 6
99 12 12 PRO HD3 H 3.364 0.08 6
100 12 12 PRO HG2 H 1.982 0.08 6
101 12 12 PRO HG3 H 1.830 0.08 6
102 12 12 PRO CA C 61.496 0.42 6
103 12 12 PRO CB C 31.197 0.42 6
104 12 12 PRO CD C 50.827 0.42 6
105 12 12 PRO CG C 27.515 0.42 6
106 13 13 PRO HA H 4.356 0.08 6
107 13 13 PRO HB2 H 2.317 0.08 6
108 13 13 PRO HB3 H 1.903 0.08 6
109 13 13 PRO HD2 H 3.865 0.08 6
110 13 13 PRO HD3 H 3.668 0.08 6
111 13 13 PRO HG2 H 2.118 0.08 6
112 13 13 PRO HG3 H 2.021 0.08 6
113 13 13 PRO C C 177.283 0.42 6
114 13 13 PRO CA C 63.792 0.42 6
115 13 13 PRO CB C 31.777 0.42 6
116 13 13 PRO CD C 50.921 0.42 6
117 13 13 PRO CG C 27.607 0.42 6
118 14 14 GLY H H 8.645 0.08 6
119 14 14 GLY HA2 H 4.210 0.08 6
120 14 14 GLY HA3 H 3.891 0.08 6
121 14 14 GLY C C 175.563 0.42 6
122 14 14 GLY CA C 45.422 0.42 6
123 14 14 GLY N N 110.582 0.22 6
124 15 15 LEU H H 7.466 0.08 6
125 15 15 LEU HA H 4.011 0.08 6
126 15 15 LEU HB2 H 1.877 0.08 6
127 15 15 LEU HB3 H 1.535 0.08 6
128 15 15 LEU HD1 H 1.093 0.08 6
129 15 15 LEU HD2 H 0.948 0.08 6
130 15 15 LEU HG H 1.836 0.08 6
131 15 15 LEU C C 177.922 0.42 6
132 15 15 LEU CA C 59.384 0.42 6
133 15 15 LEU CB C 42.102 0.42 6
134 15 15 LEU CD1 C 26.026 0.42 6
135 15 15 LEU CD2 C 25.782 0.42 6
136 15 15 LEU N N 122.247 0.22 6
137 16 16 THR H H 8.679 0.08 6
138 16 16 THR HA H 3.668 0.08 6
139 16 16 THR HB H 4.123 0.08 6
140 16 16 THR HG2 H 1.210 0.08 6
141 16 16 THR C C 176.657 0.42 6
142 16 16 THR CA C 66.444 0.42 6
143 16 16 THR CB C 67.714 0.42 6
144 16 16 THR CG2 C 21.914 0.42 6
145 16 16 THR N N 112.909 0.22 6
146 17 17 GLU H H 8.903 0.08 6
147 17 17 GLU HA H 3.951 0.08 6
148 17 17 GLU HB2 H 2.061 0.08 6
149 17 17 GLU HB3 H 1.934 0.08 6
150 17 17 GLU HG2 H 2.443 0.08 6
151 17 17 GLU HG3 H 2.307 0.08 6
152 17 17 GLU C C 179.431 0.42 6
153 17 17 GLU CA C 60.482 0.42 6
154 17 17 GLU CB C 28.861 0.42 6
155 17 17 GLU CG C 36.425 0.42 6
156 17 17 GLU N N 122.533 0.22 6
157 18 18 LEU H H 7.951 0.08 6
158 18 18 LEU HA H 4.274 0.08 6
159 18 18 LEU HB2 H 2.103 0.08 6
160 18 18 LEU HB3 H 1.929 0.08 6
161 18 18 LEU HD1 H 1.107 0.08 6
162 18 18 LEU HD2 H 0.902 0.08 6
163 18 18 LEU HG H 1.735 0.08 6
164 18 18 LEU C C 180.6 0.42 6
165 18 18 LEU CA C 57.863 0.42 6
166 18 18 LEU CB C 42.719 0.42 6
167 18 18 LEU CD1 C 25.711 0.42 6
168 18 18 LEU CD2 C 26.844 0.42 6
169 18 18 LEU N N 121.022 0.22 6
170 19 19 LEU H H 8.351 0.08 6
171 19 19 LEU HA H 4.321 0.08 6
172 19 19 LEU HB2 H 2.124 0.08 6
173 19 19 LEU HB3 H 2.168 0.08 6
174 19 19 LEU HD1 H 1.039 0.08 6
175 19 19 LEU HD2 H 0.799 0.08 6
176 19 19 LEU HG H 1.498 0.08 6
177 19 19 LEU C C 180.301 0.42 6
178 19 19 LEU CA C 56.983 0.42 6
179 19 19 LEU CD1 C 25.858 0.42 6
180 19 19 LEU CD2 C 20.653 0.42 6
181 19 19 LEU N N 115.688 0.22 6
182 20 20 GLN H H 9.381 0.08 6
183 20 20 GLN HA H 3.794 0.08 6
184 20 20 GLN HB2 H 2.353 0.08 6
185 20 20 GLN HB3 H 2.218 0.08 6
186 20 20 GLN HE21 H 7.014 0.08 6
187 20 20 GLN HE22 H 6.711 0.08 6
188 20 20 GLN HG2 H 2.305 0.08 6
189 20 20 GLN HG3 H 2.192 0.08 6
190 20 20 GLN C C 177.273 0.42 6
191 20 20 GLN CA C 60.697 0.42 6
192 20 20 GLN CB C 28.261 0.42 6
193 20 20 GLN CG C 33.713 0.42 6
194 20 20 GLN N N 125.573 0.22 6
195 20 20 GLN NE2 N 109.416 0.22 6
196 21 21 GLY H H 7.754 0.08 6
197 21 21 GLY HA2 H 4.133 0.08 6
198 21 21 GLY HA3 H 3.831 0.08 6
199 21 21 GLY C C 175.849 0.42 6
200 21 21 GLY CA C 47.794 0.42 6
201 21 21 GLY N N 105.719 0.22 6
202 22 22 TYR H H 6.679 0.08 6
203 22 22 TYR HA H 2.782 0.08 6
204 22 22 TYR HB2 H 2.773 0.08 6
205 22 22 TYR HB3 H 2.618 0.08 6
206 22 22 TYR HD1 H 6.435 0.08 6
207 22 22 TYR HD2 H 6.435 0.08 6
208 22 22 TYR HE1 H 6.284 0.08 6
209 22 22 TYR HE2 H 6.284 0.08 6
210 22 22 TYR C C 175.211 0.42 6
211 22 22 TYR CA C 60.260 0.42 6
212 22 22 TYR CB C 38.630 0.42 6
213 22 22 TYR CD1 C 132.656 0.42 6
214 22 22 TYR CD2 C 132.656 0.42 6
215 22 22 TYR CE1 C 117.778 0.42 6
216 22 22 TYR CE2 C 117.778 0.42 6
217 22 22 TYR N N 119.834 0.22 6
218 23 23 THR H H 8.045 0.08 6
219 23 23 THR HA H 3.125 0.08 6
220 23 23 THR HB H 3.999 0.08 6
221 23 23 THR HG2 H 0.902 0.08 6
222 23 23 THR C C 175.724 0.42 6
223 23 23 THR CA C 68.310 0.42 6
224 23 23 THR CG2 C 21.355 0.42 6
225 23 23 THR N N 116.008 0.22 6
226 24 24 VAL H H 8.672 0.08 6
227 24 24 VAL HA H 3.364 0.08 6
228 24 24 VAL HB H 2.119 0.08 6
229 24 24 VAL HG1 H 1.079 0.08 6
230 24 24 VAL HG2 H 0.867 0.08 6
231 24 24 VAL C C 177.281 0.42 6
232 24 24 VAL CA C 67.577 0.42 6
233 24 24 VAL CG1 C 24.161 0.42 6
234 24 24 VAL CG2 C 21.217 0.42 6
235 24 24 VAL N N 120.630 0.22 6
236 25 25 GLU H H 7.190 0.08 6
237 25 25 GLU HA H 4.181 0.08 6
238 25 25 GLU HB2 H 2.157 0.08 6
239 25 25 GLU HB3 H 1.929 0.08 6
240 25 25 GLU HG2 H 2.519 0.08 6
241 25 25 GLU HG3 H 2.519 0.08 6
242 25 25 GLU C C 179.012 0.42 6
243 25 25 GLU CB C 28.138 0.42 6
244 25 25 GLU N N 117.037 0.22 6
245 26 26 VAL H H 8.167 0.08 6
246 26 26 VAL HA H 2.701 0.08 6
247 26 26 VAL HB H 1.841 0.08 6
248 26 26 VAL HG1 H 0.576 0.08 6
249 26 26 VAL HG2 H 0.199 0.08 6
250 26 26 VAL C C 178.942 0.42 6
251 26 26 VAL CG2 C 23.616 0.42 6
252 26 26 VAL N N 120.672 0.22 6
253 27 27 LEU H H 8.057 0.08 6
254 27 27 LEU HA H 3.858 0.08 6
255 27 27 LEU HB2 H 1.890 0.08 6
256 27 27 LEU HB3 H 1.232 0.08 6
257 27 27 LEU HD1 H 0.646 0.08 6
258 27 27 LEU HD2 H 0.708 0.08 6
259 27 27 LEU HG H 1.240 0.08 6
260 27 27 LEU C C 178.600 0.42 6
261 27 27 LEU CB C 41.017 0.42 6
262 27 27 LEU CD1 C 25.623 0.42 6
263 27 27 LEU CD2 C 23.222 0.42 6
264 27 27 LEU CG C 27.277 0.42 6
265 27 27 LEU N N 119.655 0.22 6
266 28 28 ARG H H 8.225 0.08 6
267 28 28 ARG HA H 4.022 0.08 6
268 28 28 ARG HB2 H 1.868 0.08 6
269 28 28 ARG HB3 H 1.801 0.08 6
270 28 28 ARG HD2 H 3.083 0.08 6
271 28 28 ARG HD3 H 3.083 0.08 6
272 28 28 ARG HE H 7.165 0.08 6
273 28 28 ARG HG2 H 1.821 0.08 6
274 28 28 ARG HG3 H 1.507 0.08 6
275 28 28 ARG C C 177.909 0.42 6
276 28 28 ARG CA C 59.394 0.42 6
277 28 28 ARG CB C 31.767 0.42 6
278 28 28 ARG CD C 43.756 0.42 6
279 28 28 ARG CG C 27.847 0.42 6
280 28 28 ARG N N 116.431 0.22 6
281 28 28 ARG NE N 84.337 0.22 6
282 29 29 GLN H H 8.496 0.08 6
283 29 29 GLN HA H 4.154 0.08 6
284 29 29 GLN HB2 H 1.991 0.08 6
285 29 29 GLN HB3 H 1.498 0.08 6
286 29 29 GLN HE21 H 8.123 0.08 6
287 29 29 GLN HE22 H 6.885 0.08 6
288 29 29 GLN HG2 H 2.489 0.08 6
289 29 29 GLN HG3 H 2.253 0.08 6
290 29 29 GLN C C 175.936 0.42 6
291 29 29 GLN CA C 57.277 0.42 6
292 29 29 GLN CB C 29.342 0.42 6
293 29 29 GLN CG C 34.548 0.42 6
294 29 29 GLN N N 114.957 0.22 6
295 29 29 GLN NE2 N 113.118 0.22 6
296 30 30 GLN H H 8.149 0.08 6
297 30 30 GLN HA H 3.729 0.08 6
298 30 30 GLN HB2 H 2.135 0.08 6
299 30 30 GLN HE21 H 7.521 0.08 6
300 30 30 GLN HE22 H 6.831 0.08 6
301 30 30 GLN HG2 H 2.145 0.08 6
302 30 30 GLN HG3 H 2.145 0.08 6
303 30 30 GLN CB C 26.626 0.42 6
304 30 30 GLN CG C 33.370 0.42 6
305 30 30 GLN N N 113.975 0.22 6
306 30 30 GLN NE2 N 111.937 0.22 6
307 31 31 PRO HA H 4.525 0.08 6
308 31 31 PRO HB3 H 1.664 0.08 6
309 31 31 PRO HD2 H 3.383 0.08 6
310 31 31 PRO HD3 H 2.891 0.08 6
311 31 31 PRO HG2 H 1.965 0.08 6
312 31 31 PRO HG3 H 1.468 0.08 6
313 31 31 PRO C C 176.660 0.42 6
314 31 31 PRO CD C 50.724 0.42 6
315 32 32 PRO HA H 4.311 0.08 6
316 32 32 PRO HB2 H 2.265 0.08 6
317 33 33 ASP H H 7.464 0.08 6
318 33 33 ASP HA H 4.941 0.08 6
319 33 33 ASP HB2 H 2.875 0.08 6
320 33 33 ASP HB3 H 2.487 0.08 6
321 33 33 ASP C C 177.136 0.42 6
322 33 33 ASP CB C 42.480 0.42 6
323 33 33 ASP N N 116.107 0.22 6
324 34 34 LEU H H 9.018 0.08 6
325 34 34 LEU HD1 H 0.814 0.08 6
326 34 34 LEU HD2 H 0.818 0.08 6
327 34 34 LEU C C 179.532 0.42 6
328 34 34 LEU CD1 C 27.524 0.42 6
329 34 34 LEU CD2 C 25.876 0.42 6
330 34 34 LEU N N 125.781 0.22 6
331 35 35 VAL H H 8.155 0.08 6
332 35 35 VAL HA H 3.588 0.08 6
333 35 35 VAL HG1 H 1.132 0.08 6
334 35 35 VAL HG2 H 0.978 0.08 6
335 35 35 VAL C C 177.395 0.42 6
336 35 35 VAL CA C 67.209 0.42 6
337 35 35 VAL CG2 C 22.750 0.42 6
338 35 35 VAL N N 121.292 0.22 6
339 36 36 GLU H H 8.188 0.08 6
340 36 36 GLU HA H 3.954 0.08 6
341 36 36 GLU HB2 H 2.044 0.08 6
342 36 36 GLU HB3 H 1.825 0.08 6
343 36 36 GLU C C 178.713 0.42 6
344 36 36 GLU CA C 58.652 0.42 6
345 36 36 GLU N N 120.888 0.22 6
346 37 37 PHE H H 8.101 0.08 6
347 37 37 PHE HA H 4.206 0.08 6
348 37 37 PHE HB2 H 3.186 0.08 6
349 37 37 PHE HB3 H 2.760 0.08 6
350 37 37 PHE HD1 H 7.070 0.08 6
351 37 37 PHE HD2 H 7.070 0.08 6
352 37 37 PHE HE1 H 6.900 0.08 6
353 37 37 PHE HE2 H 6.900 0.08 6
354 37 37 PHE HZ H 7.138 0.08 6
355 37 37 PHE C C 176.591 0.42 6
356 37 37 PHE CE1 C 130.601 0.42 6
357 37 37 PHE CE2 C 130.601 0.42 6
358 37 37 PHE CZ C 129.993 0.42 6
359 37 37 PHE N N 116.842 0.22 6
360 38 38 ALA H H 7.827 0.08 6
361 38 38 ALA HA H 3.649 0.08 6
362 38 38 ALA HB H 0.591 0.08 6
363 38 38 ALA C C 178.857 0.42 6
364 38 38 ALA CA C 55.730 0.42 6
365 38 38 ALA CB C 16.333 0.42 6
366 38 38 ALA N N 120.447 0.22 6
367 39 39 VAL H H 8.161 0.08 6
368 39 39 VAL HA H 3.326 0.08 6
369 39 39 VAL HB H 2.192 0.08 6
370 39 39 VAL HG1 H 0.965 0.08 6
371 39 39 VAL HG2 H 0.852 0.08 6
372 39 39 VAL C C 176.500 0.42 6
373 39 39 VAL CA C 68.652 0.42 6
374 39 39 VAL CG2 C 23.286 0.42 6
375 39 39 VAL N N 117.758 0.22 6
376 40 40 GLU H H 7.896 0.08 6
377 40 40 GLU HA H 3.835 0.08 6
378 40 40 GLU HB2 H 2.070 0.08 6
379 40 40 GLU HB3 H 1.934 0.08 6
380 40 40 GLU HG2 H 2.455 0.08 6
381 40 40 GLU C C 177.826 0.42 6
382 40 40 GLU CA C 59.614 0.42 6
383 40 40 GLU CB C 28.775 0.42 6
384 40 40 GLU N N 120.575 0.22 6
385 41 41 TYR H H 8.892 0.08 6
386 41 41 TYR HA H 3.546 0.08 6
387 41 41 TYR HB2 H 2.219 0.08 6
388 41 41 TYR HB3 H 2.190 0.08 6
389 41 41 TYR HD1 H 5.811 0.08 6
390 41 41 TYR HD2 H 5.811 0.08 6
391 41 41 TYR HE1 H 6.412 0.08 6
392 41 41 TYR HE2 H 6.412 0.08 6
393 41 41 TYR C C 177.928 0.42 6
394 41 41 TYR CA C 61.936 0.42 6
395 41 41 TYR CD1 C 132.386 0.42 6
396 41 41 TYR CD2 C 132.386 0.42 6
397 41 41 TYR CE1 C 117.608 0.42 6
398 41 41 TYR CE2 C 117.608 0.42 6
399 41 41 TYR N N 121.002 0.22 6
400 42 42 PHE H H 8.726 0.08 6
401 42 42 PHE HA H 4.092 0.08 6
402 42 42 PHE HB2 H 3.145 0.08 6
403 42 42 PHE HB3 H 2.707 0.08 6
404 42 42 PHE HD1 H 7.242 0.08 6
405 42 42 PHE HD2 H 7.242 0.08 6
406 42 42 PHE HE1 H 6.520 0.08 6
407 42 42 PHE HE2 H 6.520 0.08 6
408 42 42 PHE HZ H 6.536 0.08 6
409 42 42 PHE C C 177.310 0.42 6
410 42 42 PHE CA C 62.706 0.42 6
411 42 42 PHE CB C 38.002 0.42 6
412 42 42 PHE CD1 C 131.898 0.42 6
413 42 42 PHE CD2 C 131.898 0.42 6
414 42 42 PHE CE1 C 128.804 0.42 6
415 42 42 PHE CE2 C 128.804 0.42 6
416 42 42 PHE CZ C 130.371 0.42 6
417 42 42 PHE N N 115.550 0.22 6
418 43 43 THR H H 7.985 0.08 6
419 43 43 THR HA H 4.205 0.08 6
420 43 43 THR HB H 3.716 0.08 6
421 43 43 THR HG2 H 1.148 0.08 6
422 43 43 THR C C 176.204 0.42 6
423 43 43 THR CG2 C 21.206 0.42 6
424 43 43 THR N N 116.860 0.22 6
425 44 44 ARG H H 7.671 0.08 6
426 44 44 ARG HA H 3.911 0.08 6
427 44 44 ARG HB2 H 1.710 0.08 6
428 44 44 ARG HB3 H 1.710 0.08 6
429 44 44 ARG HD2 H 3.527 0.08 6
430 44 44 ARG HD3 H 3.053 0.08 6
431 44 44 ARG HE H 7.137 0.08 6
432 44 44 ARG HG2 H 1.645 0.08 6
433 44 44 ARG HG3 H 1.472 0.08 6
434 44 44 ARG C C 179.186 0.42 6
435 44 44 ARG CA C 59.376 0.42 6
436 44 44 ARG CB C 29.430 0.42 6
437 44 44 ARG CD C 43.503 0.42 6
438 44 44 ARG CG C 27.529 0.42 6
439 44 44 ARG N N 121.751 0.22 6
440 44 44 ARG NE N 84.636 0.22 6
441 45 45 LEU H H 7.325 0.08 6
442 45 45 LEU HA H 3.889 0.08 6
443 45 45 LEU HB2 H 1.539 0.08 6
444 45 45 LEU HB3 H 1.517 0.08 6
445 45 45 LEU HD1 H 0.730 0.08 6
446 45 45 LEU HD2 H 0.731 0.08 6
447 45 45 LEU HG H 1.378 0.08 6
448 45 45 LEU C C 179.143 0.42 6
449 45 45 LEU CA C 57.698 0.42 6
450 45 45 LEU CB C 42.230 0.42 6
451 45 45 LEU CD2 C 25.212 0.42 6
452 45 45 LEU CG C 26.896 0.42 6
453 45 45 LEU N N 119.235 0.22 6
454 46 46 ARG H H 7.891 0.08 6
455 46 46 ARG HA H 3.871 0.08 6
456 46 46 ARG HB2 H 2.180 0.08 6
457 46 46 ARG HB3 H 1.727 0.08 6
458 46 46 ARG HD2 H 3.323 0.08 6
459 46 46 ARG HD3 H 3.002 0.08 6
460 46 46 ARG HE H 7.512 0.08 6
461 46 46 ARG HG2 H 1.735 0.08 6
462 46 46 ARG HG3 H 1.683 0.08 6
463 46 46 ARG C C 178.364 0.42 6
464 46 46 ARG CA C 59.089 0.42 6
465 46 46 ARG CB C 30.268 0.42 6
466 46 46 ARG CD C 44.012 0.42 6
467 46 46 ARG CG C 26.768 0.42 6
468 46 46 ARG N N 119.677 0.22 6
469 46 46 ARG NE N 84.115 0.22 6
470 47 47 GLU H H 7.949 0.08 6
471 47 47 GLU HA H 4.083 0.08 6
472 47 47 GLU HB2 H 2.074 0.08 6
473 47 47 GLU HB3 H 2.030 0.08 6
474 47 47 GLU HG2 H 2.463 0.08 6
475 47 47 GLU HG3 H 2.360 0.08 6
476 47 47 GLU C C 177.183 0.42 6
477 47 47 GLU CA C 57.549 0.42 6
478 47 47 GLU CB C 29.244 0.42 6
479 47 47 GLU CG C 35.557 0.42 6
480 47 47 GLU N N 117.564 0.22 6
481 48 48 ALA H H 7.664 0.08 1
482 48 48 ALA HA H 4.246 0.08 1
483 48 48 ALA HB H 1.402 0.08 1
484 48 48 ALA C C 177.767 0.42 1
485 48 48 ALA CA C 52.953 0.42 1
486 48 48 ALA CB C 18.757 0.42 1
487 48 48 ALA N N 121.281 0.22 1
488 49 49 ARG H H 7.533 0.08 6
489 49 49 ARG HA H 4.268 0.08 6
490 49 49 ARG HB2 H 1.929 0.08 6
491 49 49 ARG HB3 H 1.805 0.08 6
492 49 49 ARG HD2 H 3.180 0.08 6
493 49 49 ARG HD3 H 3.143 0.08 6
494 49 49 ARG HE H 7.394 0.08 6
495 49 49 ARG HG2 H 1.762 0.08 6
496 49 49 ARG HG3 H 1.746 0.08 6
497 49 49 ARG CA C 56.346 0.42 6
498 49 49 ARG CB C 30.836 0.42 6
499 49 49 ARG CD C 43.970 0.42 6
500 49 49 ARG CG C 26.733 0.42 6
501 49 49 ARG N N 118.381 0.22 6
502 49 49 ARG NE N 84.464 0.22 6
503 50 50 ALA H H 7.715 0.08 6
504 50 50 ALA HA H 4.099 0.08 6
505 50 50 ALA HB H 1.332 0.08 6
506 50 50 ALA CA C 53.777 0.42 6
507 50 50 ALA CB C 19.959 0.42 6
508 50 50 ALA N N 129.133 0.22 6
stop_
save_
save_assigned_chem_shift_list_1_2
_Saveframe_category assigned_chemical_shifts
_Details
;
The highest value of the estimated chemical shift errors:
H: 0.08, the majority of the errors for H's were 0.02 or less.
C: 0.42; N: 0.22.
;
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D CBCA(CO)NH'
'3D HNCO'
'3D HNCACB'
'3D HCCH-TOCSY'
'3D HNHA'
'3D H(CCO)NH'
'3D 1H-15N NOESY'
'3D 1H-13C NOESY'
stop_
loop_
_Sample_label
$CN-labelled_NHR3_in_complex_with_unlabelled_PKA(RIIa)
$CN-labelled_PKA(RIIa)_in_complex_with_unlabelled_NHR3
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'PKA(RIIa) 2'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 102 2 ALA H H 8.505 0.08 6
2 102 2 ALA HA H 4.328 0.08 6
3 102 2 ALA HB H 1.376 0.08 6
4 102 2 ALA CA C 52.572 0.42 6
5 106 6 MET H H 8.476 0.08 6
6 106 6 MET N N 122.074 0.22 6
7 108 8 HIS H H 8.464 0.08 6
8 108 8 HIS HA H 4.708 0.08 6
9 108 8 HIS HB2 H 3.239 0.08 6
10 108 8 HIS HB3 H 3.070 0.08 6
11 108 8 HIS C C 173.944 0.42 6
12 108 8 HIS CA C 55.149 0.42 6
13 108 8 HIS CB C 29.006 0.42 6
14 108 8 HIS N N 120.326 0.22 6
15 109 9 ILE H H 8.073 0.08 6
16 109 9 ILE HA H 4.042 0.08 6
17 109 9 ILE HB H 1.699 0.08 6
18 109 9 ILE HD1 H 0.702 0.08 6
19 109 9 ILE HG12 H 1.267 0.08 6
20 109 9 ILE HG13 H 1.105 0.08 6
21 109 9 ILE HG2 H 0.725 0.08 6
22 109 9 ILE CA C 60.615 0.42 6
23 109 9 ILE CB C 38.055 0.42 6
24 109 9 ILE CD1 C 12.735 0.42 6
25 109 9 ILE CG1 C 27.324 0.42 6
26 109 9 ILE CG2 C 18.295 0.42 6
27 109 9 ILE N N 122.061 0.22 6
28 110 10 GLN H H 8.173 0.08 6
29 110 10 GLN HA H 4.446 0.08 6
30 110 10 GLN HB2 H 1.927 0.08 6
31 110 10 GLN HB3 H 1.784 0.08 6
32 110 10 GLN HG2 H 2.210 0.08 6
33 110 10 GLN HG3 H 2.210 0.08 6
34 110 10 GLN C C 174.871 0.42 6
35 110 10 GLN CA C 53.989 0.42 6
36 110 10 GLN N N 124.996 0.22 6
37 111 11 ILE H H 8.552 0.08 6
38 111 11 ILE HA H 4.119 0.08 6
39 111 11 ILE HB H 1.941 0.08 6
40 111 11 ILE HD1 H 0.720 0.08 6
41 111 11 ILE HG12 H 1.518 0.08 6
42 111 11 ILE HG13 H 1.209 0.08 6
43 111 11 ILE HG2 H 0.934 0.08 6
44 111 11 ILE CB C 37.132 0.42 6
45 111 11 ILE CD1 C 11.852 0.42 6
46 111 11 ILE CG1 C 27.032 0.42 6
47 111 11 ILE CG2 C 17.781 0.42 6
48 111 11 ILE N N 124.116 0.22 6
49 112 12 PRO HD3 H 3.361 0.08 6
50 112 12 PRO CD C 50.877 0.42 6
51 113 13 PRO HA H 4.346 0.08 6
52 113 13 PRO HB2 H 2.332 0.08 6
53 113 13 PRO HB3 H 1.921 0.08 6
54 113 13 PRO HD2 H 3.871 0.08 6
55 113 13 PRO HD3 H 3.662 0.08 6
56 113 13 PRO HG2 H 2.033 0.08 6
57 113 13 PRO HG3 H 2.033 0.08 6
58 113 13 PRO C C 177.329 0.42 6
59 113 13 PRO CA C 63.904 0.42 6
60 113 13 PRO CB C 31.682 0.42 6
61 113 13 PRO CG C 27.640 0.42 6
62 114 14 GLY H H 8.758 0.08 6
63 114 14 GLY HA2 H 4.200 0.08 6
64 114 14 GLY HA3 H 3.920 0.08 6
65 114 14 GLY C C 175.538 0.42 6
66 114 14 GLY CA C 45.463 0.42 6
67 114 14 GLY N N 110.218 0.22 6
68 115 15 LEU H H 7.486 0.08 6
69 115 15 LEU HA H 4.115 0.08 6
70 115 15 LEU HB2 H 1.808 0.08 6
71 115 15 LEU HD1 H 1.092 0.08 6
72 115 15 LEU HD2 H 0.943 0.08 6
73 115 15 LEU C C 177.747 0.42 6
74 115 15 LEU CA C 58.397 0.42 6
75 115 15 LEU CD1 C 24.387 0.42 6
76 115 15 LEU CD2 C 25.879 0.42 6
77 115 15 LEU N N 121.269 0.22 6
78 116 16 THR H H 8.560 0.08 6
79 116 16 THR HA H 4.100 0.08 6
80 116 16 THR HB H 3.482 0.08 6
81 116 16 THR HG2 H 1.175 0.08 6
82 116 16 THR C C 175.248 0.42 6
83 116 16 THR CA C 68.355 0.42 6
84 116 16 THR CB C 68.438 0.42 6
85 116 16 THR CG2 C 21.802 0.42 6
86 116 16 THR N N 115.641 0.22 6
87 117 17 GLU H H 9.271 0.08 6
88 117 17 GLU HA H 4.015 0.08 6
89 117 17 GLU HB2 H 2.148 0.08 6
90 117 17 GLU HB3 H 2.004 0.08 6
91 117 17 GLU HG2 H 2.574 0.08 6
92 117 17 GLU C C 179.669 0.42 6
93 117 17 GLU CA C 60.667 0.42 6
94 117 17 GLU CB C 28.651 0.42 6
95 117 17 GLU N N 121.061 0.22 6
96 118 18 LEU H H 7.827 0.08 6
97 118 18 LEU HA H 4.372 0.08 6
98 118 18 LEU HB2 H 2.141 0.08 6
99 118 18 LEU HB3 H 1.944 0.08 6
100 118 18 LEU HD1 H 1.056 0.08 6
101 118 18 LEU HD2 H 0.975 0.08 6
102 118 18 LEU HG H 1.968 0.08 6
103 118 18 LEU C C 179.816 0.42 6
104 118 18 LEU CA C 57.863 0.42 6
105 118 18 LEU CB C 42.687 0.42 6
106 118 18 LEU CD1 C 26.848 0.42 6
107 118 18 LEU CD2 C 25.537 0.42 6
108 118 18 LEU CG C 26.744 0.42 6
109 118 18 LEU N N 121.451 0.22 6
110 119 19 LEU H H 8.312 0.08 6
111 119 19 LEU HA H 4.136 0.08 6
112 119 19 LEU HD1 H 1.016 0.08 6
113 119 19 LEU HD2 H 0.960 0.08 6
114 119 19 LEU C C 180.174 0.42 6
115 119 19 LEU CA C 57.967 0.42 6
116 119 19 LEU CD1 C 22.589 0.42 6
117 119 19 LEU CD2 C 25.955 0.42 6
118 119 19 LEU N N 116.979 0.22 6
119 120 20 GLN H H 9.116 0.08 6
120 120 20 GLN HA H 3.712 0.08 6
121 120 20 GLN HB2 H 2.255 0.08 6
122 120 20 GLN HB3 H 1.930 0.08 6
123 120 20 GLN HG2 H 1.978 0.08 6
124 120 20 GLN HG3 H 1.941 0.08 6
125 120 20 GLN C C 177.444 0.42 6
126 120 20 GLN CA C 59.669 0.42 6
127 120 20 GLN CB C 27.706 0.42 6
128 120 20 GLN CG C 32.654 0.42 6
129 120 20 GLN N N 122.704 0.22 6
130 121 21 GLY H H 8.168 0.08 6
131 121 21 GLY HA2 H 4.072 0.08 6
132 121 21 GLY HA3 H 3.694 0.08 6
133 121 21 GLY C C 175.830 0.42 6
134 121 21 GLY CA C 47.847 0.42 6
135 121 21 GLY N N 105.825 0.22 6
136 122 22 TYR H H 7.256 0.08 6
137 122 22 TYR HA H 2.776 0.08 6
138 122 22 TYR HB2 H 2.756 0.08 6
139 122 22 TYR HB3 H 2.626 0.08 6
140 122 22 TYR HD1 H 6.391 0.08 6
141 122 22 TYR HD2 H 6.391 0.08 6
142 122 22 TYR HE1 H 6.259 0.08 6
143 122 22 TYR HE2 H 6.259 0.08 6
144 122 22 TYR C C 175.622 0.42 6
145 122 22 TYR CA C 60.719 0.42 6
146 122 22 TYR CD1 C 132.499 0.42 6
147 122 22 TYR CD2 C 132.499 0.42 6
148 122 22 TYR CE1 C 117.728 0.42 6
149 122 22 TYR CE2 C 117.728 0.42 6
150 122 22 TYR N N 119.860 0.22 6
151 123 23 THR H H 7.866 0.08 6
152 123 23 THR HA H 3.180 0.08 6
153 123 23 THR HB H 3.948 0.08 6
154 123 23 THR HG2 H 1.026 0.08 6
155 123 23 THR C C 176.073 0.42 6
156 123 23 THR CA C 68.496 0.42 6
157 123 23 THR CB C 68.009 0.42 6
158 123 23 THR CG2 C 21.804 0.42 6
159 123 23 THR N N 115.938 0.22 6
160 124 24 VAL H H 8.536 0.08 6
161 124 24 VAL HA H 3.131 0.08 6
162 124 24 VAL HB H 2.076 0.08 6
163 124 24 VAL HG1 H 0.785 0.08 6
164 124 24 VAL HG2 H 0.746 0.08 6
165 124 24 VAL C C 177.275 0.42 6
166 124 24 VAL CA C 67.575 0.42 6
167 124 24 VAL CG1 C 21.812 0.42 6
168 124 24 VAL CG2 C 24.310 0.42 6
169 124 24 VAL N N 120.679 0.22 6
170 125 25 GLU H H 7.185 0.08 6
171 125 25 GLU HA H 4.193 0.08 6
172 125 25 GLU HB2 H 2.140 0.08 6
173 125 25 GLU HB3 H 1.906 0.08 6
174 125 25 GLU HG2 H 2.534 0.08 6
175 125 25 GLU HG3 H 2.534 0.08 6
176 125 25 GLU C C 178.980 0.42 6
177 125 25 GLU CA C 58.844 0.42 6
178 125 25 GLU CB C 28.299 0.42 6
179 125 25 GLU CG C 36.169 0.42 6
180 125 25 GLU N N 116.841 0.22 6
181 126 26 VAL H H 8.159 0.08 6
182 126 26 VAL HA H 2.696 0.08 6
183 126 26 VAL HB H 1.839 0.08 6
184 126 26 VAL HG1 H 0.564 0.08 6
185 126 26 VAL HG2 H 0.210 0.08 6
186 126 26 VAL C C 178.746 0.42 6
187 126 26 VAL CA C 66.335 0.42 6
188 126 26 VAL CB C 30.992 0.42 6
189 126 26 VAL CG1 C 22.971 0.42 6
190 126 26 VAL CG2 C 23.567 0.42 6
191 126 26 VAL N N 120.642 0.22 6
192 127 27 LEU H H 8.032 0.08 6
193 127 27 LEU HA H 3.861 0.08 6
194 127 27 LEU HB2 H 1.902 0.08 6
195 127 27 LEU HB3 H 1.189 0.08 6
196 127 27 LEU HD1 H 0.668 0.08 6
197 127 27 LEU HD2 H 0.683 0.08 6
198 127 27 LEU HG H 1.159 0.08 6
199 127 27 LEU C C 178.840 0.42 6
200 127 27 LEU CA C 57.429 0.42 6
201 127 27 LEU CB C 41.244 0.42 6
202 127 27 LEU CD1 C 26.254 0.42 6
203 127 27 LEU CD2 C 23.141 0.42 6
204 127 27 LEU N N 119.632 0.22 6
205 128 28 ARG H H 8.209 0.08 6
206 128 28 ARG HA H 4.014 0.08 6
207 128 28 ARG HB2 H 1.819 0.08 6
208 128 28 ARG HB3 H 1.819 0.08 6
209 128 28 ARG HD2 H 3.083 0.08 6
210 128 28 ARG HD3 H 3.083 0.08 6
211 128 28 ARG HE H 7.558 0.08 6
212 128 28 ARG HG2 H 1.494 0.08 6
213 128 28 ARG HG3 H 1.504 0.08 6
214 128 28 ARG C C 178.285 0.42 6
215 128 28 ARG CA C 59.270 0.42 6
216 128 28 ARG CB C 31.931 0.42 6
217 128 28 ARG CD C 43.838 0.42 6
218 128 28 ARG CG C 27.590 0.42 6
219 128 28 ARG N N 116.446 0.22 6
220 128 28 ARG NE N 83.634 0.22 6
221 129 29 GLN H H 8.496 0.08 6
222 129 29 GLN HA H 4.160 0.08 6
223 129 29 GLN HB2 H 1.960 0.08 6
224 129 29 GLN HB3 H 1.479 0.08 6
225 129 29 GLN HE21 H 8.152 0.08 6
226 129 29 GLN HE22 H 6.876 0.08 6
227 129 29 GLN HG2 H 2.490 0.08 6
228 129 29 GLN HG3 H 2.224 0.08 6
229 129 29 GLN C C 175.785 0.42 6
230 129 29 GLN N N 114.939 0.22 6
231 129 29 GLN NE2 N 113.142 0.22 6
232 130 30 GLN H H 8.111 0.08 6
233 130 30 GLN HA H 3.767 0.08 6
234 130 30 GLN HB2 H 2.126 0.08 6
235 130 30 GLN HB3 H 2.126 0.08 6
236 130 30 GLN HE21 H 7.599 0.08 6
237 130 30 GLN HE22 H 6.891 0.08 6
238 130 30 GLN CA C 55.584 0.42 6
239 130 30 GLN N N 114.018 0.22 6
240 130 30 GLN NE2 N 112.255 0.22 6
241 131 31 PRO HA H 4.548 0.08 6
242 131 31 PRO HB2 H 1.713 0.08 6
243 131 31 PRO HB3 H 1.675 0.08 6
244 131 31 PRO HD2 H 3.385 0.08 6
245 131 31 PRO HD3 H 2.804 0.08 6
246 131 31 PRO HG2 H 1.418 0.08 6
247 131 31 PRO HG3 H 1.418 0.08 6
248 131 31 PRO CA C 60.659 0.42 6
249 131 31 PRO CB C 31.432 0.42 6
250 131 31 PRO CD C 50.720 0.42 6
251 131 31 PRO CG C 25.944 0.42 6
252 132 32 PRO HA H 4.339 0.08 6
253 132 32 PRO HB2 H 2.277 0.08 6
254 132 32 PRO HB3 H 1.937 0.08 6
255 132 32 PRO HD2 H 3.769 0.08 6
256 132 32 PRO HD3 H 3.730 0.08 6
257 132 32 PRO HG2 H 2.038 0.08 6
258 132 32 PRO HG3 H 2.038 0.08 6
259 132 32 PRO C C 176.667 0.42 6
260 132 32 PRO CA C 63.889 0.42 6
261 132 32 PRO CB C 31.937 0.42 6
262 132 32 PRO CD C 50.507 0.42 6
263 132 32 PRO CG C 27.279 0.42 6
264 133 33 ASP H H 7.472 0.08 6
265 133 33 ASP HA H 4.942 0.08 6
266 133 33 ASP HB2 H 2.894 0.08 6
267 133 33 ASP HB3 H 2.501 0.08 6
268 133 33 ASP CA C 52.173 0.42 6
269 133 33 ASP CB C 42.434 0.42 6
270 133 33 ASP N N 115.990 0.22 6
271 134 34 LEU H H 9.020 0.08 6
272 134 34 LEU HA H 3.818 0.08 6
273 134 34 LEU HB2 H 1.802 0.08 6
274 134 34 LEU HB3 H 1.598 0.08 6
275 134 34 LEU HD1 H 0.816 0.08 6
276 134 34 LEU HD2 H 0.745 0.08 6
277 134 34 LEU HG H 1.851 0.08 6
278 134 34 LEU CA C 58.431 0.42 6
279 134 34 LEU CB C 42.241 0.42 6
280 134 34 LEU CD1 C 25.856 0.42 6
281 134 34 LEU CD2 C 23.725 0.42 6
282 134 34 LEU CG C 26.943 0.42 6
283 134 34 LEU N N 125.823 0.22 6
284 135 35 VAL H H 8.153 0.08 6
285 135 35 VAL HA H 3.572 0.08 6
286 135 35 VAL HB H 2.286 0.08 6
287 135 35 VAL HG1 H 1.140 0.08 6
288 135 35 VAL HG2 H 0.974 0.08 6
289 135 35 VAL C C 177.450 0.42 6
290 135 35 VAL CA C 66.863 0.42 6
291 135 35 VAL CB C 31.686 0.42 6
292 135 35 VAL CG2 C 24.094 0.42 6
293 135 35 VAL N N 121.256 0.22 6
294 136 36 GLU H H 8.144 0.08 6
295 136 36 GLU HA H 3.954 0.08 6
296 136 36 GLU HB2 H 2.071 0.08 6
297 136 36 GLU HB3 H 1.828 0.08 6
298 136 36 GLU HG2 H 2.462 0.08 6
299 136 36 GLU HG3 H 2.340 0.08 6
300 136 36 GLU CA C 58.703 0.42 6
301 136 36 GLU CB C 28.477 0.42 6
302 136 36 GLU CG C 33.716 0.42 6
303 136 36 GLU N N 120.617 0.22 6
304 137 37 PHE H H 8.126 0.08 6
305 137 37 PHE HA H 4.211 0.08 6
306 137 37 PHE HB2 H 3.203 0.08 6
307 137 37 PHE HB3 H 2.775 0.08 6
308 137 37 PHE HD1 H 7.090 0.08 6
309 137 37 PHE HD2 H 7.090 0.08 6
310 137 37 PHE HE1 H 6.975 0.08 6
311 137 37 PHE HE2 H 6.975 0.08 6
312 137 37 PHE HZ H 7.057 0.08 6
313 137 37 PHE CA C 61.657 0.42 6
314 137 37 PHE CB C 39.779 0.42 6
315 137 37 PHE CD1 C 132.270 0.42 6
316 137 37 PHE CD2 C 132.270 0.42 6
317 137 37 PHE CE1 C 130.673 0.42 6
318 137 37 PHE CE2 C 130.673 0.42 6
319 137 37 PHE CZ C 129.678 0.42 6
320 138 38 ALA H H 7.885 0.08 6
321 138 38 ALA HA H 3.744 0.08 6
322 138 38 ALA HB H 0.590 0.08 6
323 138 38 ALA C C 178.861 0.42 6
324 138 38 ALA CA C 55.829 0.42 6
325 138 38 ALA CB C 16.187 0.42 6
326 138 38 ALA N N 120.501 0.22 6
327 139 39 VAL H H 8.106 0.08 6
328 139 39 VAL HA H 3.343 0.08 6
329 139 39 VAL HB H 2.202 0.08 6
330 139 39 VAL HG1 H 0.962 0.08 6
331 139 39 VAL HG2 H 0.864 0.08 6
332 139 39 VAL C C 179.434 0.42 6
333 139 39 VAL CA C 68.846 0.42 6
334 139 39 VAL CB C 31.634 0.42 6
335 139 39 VAL CG1 C 23.215 0.42 6
336 139 39 VAL CG2 C 21.630 0.42 6
337 139 39 VAL N N 117.689 0.22 6
338 140 40 GLU H H 7.933 0.08 6
339 140 40 GLU HA H 3.834 0.08 6
340 140 40 GLU HB2 H 1.926 0.08 6
341 140 40 GLU HB3 H 1.926 0.08 6
342 140 40 GLU HG2 H 2.493 0.08 6
343 140 40 GLU HG3 H 2.244 0.08 6
344 140 40 GLU C C 177.872 0.42 6
345 140 40 GLU CA C 59.798 0.42 6
346 140 40 GLU CG C 34.827 0.42 6
347 140 40 GLU N N 120.695 0.22 6
348 141 41 TYR H H 8.955 0.08 6
349 141 41 TYR HA H 3.553 0.08 6
350 141 41 TYR HB2 H 2.230 0.08 6
351 141 41 TYR HB3 H 2.159 0.08 6
352 141 41 TYR HD1 H 5.814 0.08 6
353 141 41 TYR HD2 H 5.814 0.08 6
354 141 41 TYR HE1 H 6.421 0.08 6
355 141 41 TYR HE2 H 6.421 0.08 6
356 141 41 TYR C C 177.743 0.42 6
357 141 41 TYR CA C 61.853 0.42 6
358 141 41 TYR CB C 39.014 0.42 6
359 141 41 TYR N N 120.973 0.22 6
360 142 42 PHE H H 8.617 0.08 6
361 142 42 PHE HA H 4.074 0.08 6
362 142 42 PHE HB2 H 3.144 0.08 6
363 142 42 PHE HB3 H 2.722 0.08 6
364 142 42 PHE HD1 H 7.292 0.08 6
365 142 42 PHE HD2 H 7.292 0.08 6
366 142 42 PHE HE1 H 6.612 0.08 6
367 142 42 PHE HE2 H 6.612 0.08 6
368 142 42 PHE HZ H 6.690 0.08 6
369 142 42 PHE CA C 62.765 0.42 6
370 142 42 PHE CB C 37.930 0.42 6
371 142 42 PHE CD1 C 131.999 0.42 6
372 142 42 PHE CD2 C 131.999 0.42 6
373 142 42 PHE CE1 C 128.562 0.42 6
374 142 42 PHE CE2 C 128.562 0.42 6
375 142 42 PHE CZ C 130.851 0.42 6
376 142 42 PHE N N 115.284 0.22 6
377 143 43 THR H H 7.982 0.08 6
378 143 43 THR HA H 4.207 0.08 6
379 143 43 THR HB H 3.715 0.08 6
380 143 43 THR HG2 H 1.149 0.08 6
381 143 43 THR C C 176.218 0.42 6
382 143 43 THR CA C 68.032 0.42 6
383 143 43 THR CB C 68.192 0.42 6
384 143 43 THR N N 116.925 0.22 6
385 144 44 ARG H H 7.706 0.08 6
386 144 44 ARG HA H 3.902 0.08 6
387 144 44 ARG HD2 H 3.572 0.08 6
388 144 44 ARG HD3 H 3.051 0.08 6
389 144 44 ARG C C 179.228 0.42 6
390 144 44 ARG CA C 59.293 0.42 6
391 144 44 ARG N N 121.818 0.22 6
392 145 45 LEU H H 7.402 0.08 6
393 145 45 LEU HA H 3.885 0.08 6
394 145 45 LEU HB2 H 1.540 0.08 6
395 145 45 LEU HB3 H 1.507 0.08 6
396 145 45 LEU HD1 H 0.975 0.08 6
397 145 45 LEU HD2 H 0.717 0.08 6
398 145 45 LEU HG H 1.349 0.08 6
399 145 45 LEU CA C 57.645 0.42 6
400 145 45 LEU N N 119.207 0.22 6
401 146 46 ARG H H 7.876 0.08 6
402 146 46 ARG HA H 3.865 0.08 6
403 146 46 ARG HE H 7.203 0.08 6
404 146 46 ARG N N 119.680 0.22 6
405 146 46 ARG NE N 84.462 0.22 6
406 147 47 GLU H H 7.952 0.08 6
407 147 47 GLU N N 117.647 0.22 6
408 149 49 ARG HE H 7.706 0.08 6
409 149 49 ARG HG2 H 1.735 0.08 6
410 149 49 ARG HG3 H 1.735 0.08 6
411 149 49 ARG NE N 83.668 0.22 6
412 150 50 ALA HB H 1.311 0.08 6
stop_
save_
save_assigned_chem_shift_list_1_3
_Saveframe_category assigned_chemical_shifts
_Details
;
The highest value of the estimated chemical shift errors:
H: 0.08, the majority of the errors for H's were 0.02 or less.
C: 0.42; N: 0.22.
;
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D CBCA(CO)NH'
'3D HNCO'
'3D HNCACB'
'3D HCCH-TOCSY'
'3D HNHA'
'3D H(CCO)NH'
'3D 1H-15N NOESY'
'3D 1H-13C NOESY'
stop_
loop_
_Sample_label
$CN-labelled_NHR3_in_complex_with_unlabelled_PKA(RIIa)
$CN-labelled_PKA(RIIa)_in_complex_with_unlabelled_NHR3
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name NHR3
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 201 1 ALA HA H 4.062 0.08 1
2 201 1 ALA HB H 1.496 0.08 1
3 201 1 ALA CB C 19.619 0.42 1
4 202 2 MET HA H 4.380 0.08 1
5 202 2 MET HB2 H 2.019 0.08 2
6 202 2 MET HB3 H 1.962 0.08 2
7 202 2 MET HG2 H 2.544 0.08 2
8 202 2 MET HG3 H 2.544 0.08 2
9 202 2 MET C C 175.809 0.42 1
10 202 2 MET CA C 56.311 0.42 1
11 202 2 MET CB C 33.225 0.42 1
12 202 2 MET CG C 32.439 0.42 1
13 203 3 ALA H H 8.332 0.08 1
14 203 3 ALA HA H 4.252 0.08 1
15 203 3 ALA HB H 1.320 0.08 1
16 203 3 ALA C C 177.086 0.42 1
17 203 3 ALA CA C 52.873 0.42 1
18 203 3 ALA CB C 19.437 0.42 1
19 203 3 ALA N N 124.658 0.22 1
20 204 4 ASP H H 8.152 0.08 1
21 204 4 ASP HA H 4.561 0.08 1
22 204 4 ASP HB2 H 2.663 0.08 2
23 204 4 ASP HB3 H 2.571 0.08 2
24 204 4 ASP C C 176.425 0.42 1
25 204 4 ASP CA C 54.430 0.42 1
26 204 4 ASP CB C 41.313 0.42 1
27 204 4 ASP N N 119.388 0.22 1
28 205 5 ILE H H 7.998 0.08 1
29 205 5 ILE HA H 4.117 0.08 1
30 205 5 ILE HB H 1.867 0.08 1
31 205 5 ILE HD1 H 0.804 0.08 1
32 205 5 ILE HG12 H 1.396 0.08 2
33 205 5 ILE HG13 H 1.147 0.08 2
34 205 5 ILE HG2 H 0.853 0.08 1
35 205 5 ILE C C 176.861 0.42 1
36 205 5 ILE CA C 61.738 0.42 1
37 205 5 ILE CB C 38.920 0.42 1
38 205 5 ILE CD1 C 13.637 0.42 1
39 205 5 ILE CG1 C 27.491 0.42 1
40 205 5 ILE CG2 C 17.653 0.42 1
41 205 5 ILE N N 120.499 0.22 1
42 206 6 GLY H H 8.393 0.08 1
43 206 6 GLY HA2 H 3.904 0.08 2
44 206 6 GLY HA3 H 3.904 0.08 2
45 206 6 GLY C C 174.446 0.42 1
46 206 6 GLY CA C 45.625 0.42 1
47 206 6 GLY N N 111.757 0.22 1
48 207 7 SER H H 8.040 0.08 1
49 207 7 SER HA H 4.378 0.08 1
50 207 7 SER HB2 H 3.853 0.08 2
51 207 7 SER HB3 H 3.804 0.08 2
52 207 7 SER C C 174.752 0.42 1
53 207 7 SER CA C 58.560 0.42 1
54 207 7 SER CB C 64.253 0.42 1
55 207 7 SER N N 115.580 0.22 1
56 208 8 ALA H H 8.282 0.08 1
57 208 8 ALA HA H 4.290 0.08 1
58 208 8 ALA HB H 1.363 0.08 1
59 208 8 ALA C C 177.908 0.42 1
60 208 8 ALA CA C 53.137 0.42 1
61 208 8 ALA CB C 19.169 0.42 1
62 208 8 ALA N N 125.815 0.22 1
63 209 9 SER H H 8.084 0.08 1
64 209 9 SER HA H 4.265 0.08 1
65 209 9 SER HB2 H 3.766 0.08 2
66 209 9 SER HB3 H 3.737 0.08 2
67 209 9 SER C C 175.098 0.42 1
68 209 9 SER CA C 58.876 0.42 1
69 209 9 SER CB C 63.881 0.42 1
70 209 9 SER N N 114.144 0.22 1
71 210 10 GLY H H 8.133 0.08 1
72 210 10 GLY HA2 H 3.873 0.08 2
73 210 10 GLY HA3 H 3.873 0.08 2
74 210 10 GLY C C 173.661 0.42 1
75 210 10 GLY CA C 45.362 0.42 1
76 210 10 GLY N N 110.206 0.22 1
77 211 11 TYR H H 7.917 0.08 1
78 211 11 TYR HA H 4.502 0.08 1
79 211 11 TYR HB2 H 2.952 0.08 2
80 211 11 TYR HB3 H 2.878 0.08 2
81 211 11 TYR HD1 H 7.013 0.08 3
82 211 11 TYR HD2 H 7.013 0.08 3
83 211 11 TYR HE1 H 6.743 0.08 3
84 211 11 TYR HE2 H 6.743 0.08 3
85 211 11 TYR C C 175.230 0.42 1
86 211 11 TYR CA C 58.085 0.42 1
87 211 11 TYR CB C 38.875 0.42 1
88 211 11 TYR CD1 C 135.303 0.42 3
89 211 11 TYR CD2 C 135.303 0.42 3
90 211 11 TYR CE1 C 116.385 0.42 3
91 211 11 TYR CE2 C 116.385 0.42 3
92 211 11 TYR N N 120.211 0.22 1
93 212 12 VAL H H 7.982 0.08 1
94 212 12 VAL HA H 4.257 0.08 1
95 212 12 VAL HB H 2.007 0.08 1
96 212 12 VAL HG1 H 0.931 0.08 2
97 212 12 VAL HG2 H 0.931 0.08 2
98 212 12 VAL CA C 59.533 0.42 1
99 212 12 VAL CB C 33.907 0.42 1
100 212 12 VAL CG1 C 21.765 0.42 2
101 212 12 VAL CG2 C 21.206 0.42 2
102 212 12 VAL N N 124.790 0.22 1
103 213 13 PRO HA H 4.291 0.08 1
104 213 13 PRO HB2 H 2.517 0.08 2
105 213 13 PRO HB3 H 1.860 0.08 2
106 213 13 PRO HD2 H 3.803 0.08 2
107 213 13 PRO HD3 H 3.462 0.08 2
108 213 13 PRO HG2 H 1.864 0.08 2
109 213 13 PRO HG3 H 2.055 0.08 2
110 213 13 PRO C C 177.793 0.42 1
111 213 13 PRO CA C 63.823 0.42 1
112 213 13 PRO CB C 32.639 0.42 1
113 213 13 PRO CD C 51.187 0.42 1
114 213 13 PRO CG C 27.864 0.42 1
115 214 14 GLU H H 8.905 0.08 1
116 214 14 GLU HA H 4.041 0.08 1
117 214 14 GLU HB2 H 2.123 0.08 2
118 214 14 GLU HB3 H 2.025 0.08 2
119 214 14 GLU HG2 H 2.455 0.08 2
120 214 14 GLU HG3 H 2.317 0.08 2
121 214 14 GLU C C 177.902 0.42 1
122 214 14 GLU CA C 59.738 0.42 1
123 214 14 GLU CB C 30.076 0.42 1
124 214 14 GLU CG C 36.843 0.42 1
125 214 14 GLU N N 124.483 0.22 1
126 215 15 GLU H H 9.041 0.08 1
127 215 15 GLU HA H 4.049 0.08 1
128 215 15 GLU HB2 H 2.034 0.08 2
129 215 15 GLU HB3 H 2.034 0.08 2
130 215 15 GLU HG2 H 2.314 0.08 2
131 215 15 GLU HG3 H 2.314 0.08 2
132 215 15 GLU C C 179.209 0.42 1
133 215 15 GLU CA C 59.800 0.42 1
134 215 15 GLU CG C 36.414 0.42 1
135 215 15 GLU N N 117.331 0.22 1
136 216 16 ILE H H 7.247 0.08 1
137 216 16 ILE HA H 3.596 0.08 1
138 216 16 ILE HB H 1.928 0.08 1
139 216 16 ILE HD1 H 0.764 0.08 1
140 216 16 ILE HG12 H 1.607 0.08 2
141 216 16 ILE HG13 H 1.033 0.08 2
142 216 16 ILE HG2 H 0.824 0.08 1
143 216 16 ILE C C 176.564 0.42 1
144 216 16 ILE CA C 64.759 0.42 1
145 216 16 ILE CB C 37.396 0.42 1
146 216 16 ILE CD1 C 12.654 0.42 1
147 216 16 ILE CG1 C 29.610 0.42 1
148 216 16 ILE CG2 C 18.511 0.42 1
149 216 16 ILE N N 117.973 0.22 1
150 217 17 TRP H H 7.836 0.08 1
151 217 17 TRP HA H 3.845 0.08 1
152 217 17 TRP HB2 H 3.301 0.08 2
153 217 17 TRP HB3 H 3.158 0.08 2
154 217 17 TRP HD1 H 7.026 0.08 1
155 217 17 TRP HE1 H 10.023 0.08 1
156 217 17 TRP HE3 H 7.343 0.08 1
157 217 17 TRP HH2 H 7.235 0.08 1
158 217 17 TRP HZ2 H 7.472 0.08 1
159 217 17 TRP HZ3 H 7.105 0.08 1
160 217 17 TRP C C 178.404 0.42 1
161 217 17 TRP CA C 61.327 0.42 1
162 217 17 TRP CB C 29.384 0.42 1
163 217 17 TRP CD1 C 128.082 0.42 1
164 217 17 TRP CE3 C 118.687 0.42 1
165 217 17 TRP CH2 C 125.199 0.42 1
166 217 17 TRP CZ2 C 112.645 0.42 1
167 217 17 TRP CZ3 C 121.307 0.42 1
168 217 17 TRP N N 120.310 0.22 1
169 217 17 TRP NE1 N 129.777 0.22 1
170 218 18 LYS H H 8.477 0.08 1
171 218 18 LYS HA H 4.060 0.08 1
172 218 18 LYS HB2 H 1.864 0.08 2
173 218 18 LYS HB3 H 1.864 0.08 2
174 218 18 LYS HD2 H 1.683 0.08 2
175 218 18 LYS HD3 H 1.683 0.08 2
176 218 18 LYS HE2 H 2.956 0.08 2
177 218 18 LYS HE3 H 2.956 0.08 2
178 218 18 LYS HG2 H 1.613 0.08 2
179 218 18 LYS HG3 H 1.511 0.08 2
180 218 18 LYS C C 179.497 0.42 1
181 218 18 LYS CA C 59.192 0.42 1
182 218 18 LYS CB C 32.667 0.42 1
183 218 18 LYS CD C 29.207 0.42 1
184 218 18 LYS CE C 42.264 0.42 1
185 218 18 LYS CG C 25.532 0.42 1
186 218 18 LYS N N 116.834 0.22 1
187 219 19 LYS H H 7.622 0.08 1
188 219 19 LYS HA H 4.088 0.08 1
189 219 19 LYS HB2 H 1.854 0.08 2
190 219 19 LYS HB3 H 1.646 0.08 2
191 219 19 LYS HD2 H 1.655 0.08 2
192 219 19 LYS HD3 H 1.655 0.08 2
193 219 19 LYS HE2 H 2.946 0.08 2
194 219 19 LYS HE3 H 2.946 0.08 2
195 219 19 LYS HG2 H 1.405 0.08 2
196 219 19 LYS HG3 H 1.405 0.08 2
197 219 19 LYS C C 178.766 0.42 1
198 219 19 LYS CA C 57.946 0.42 1
199 219 19 LYS CB C 31.370 0.42 1
200 219 19 LYS CD C 28.277 0.42 1
201 219 19 LYS CE C 41.929 0.42 1
202 219 19 LYS CG C 24.858 0.42 1
203 219 19 LYS N N 119.846 0.22 1
204 220 20 ALA H H 8.153 0.08 1
205 220 20 ALA HA H 3.855 0.08 1
206 220 20 ALA HB H 1.142 0.08 1
207 220 20 ALA C C 178.156 0.42 1
208 220 20 ALA CA C 55.323 0.42 1
209 220 20 ALA CB C 19.194 0.42 1
210 220 20 ALA N N 121.340 0.22 1
211 221 21 GLU H H 8.096 0.08 1
212 221 21 GLU HA H 3.771 0.08 1
213 221 21 GLU HB2 H 1.986 0.08 2
214 221 21 GLU HB3 H 1.854 0.08 2
215 221 21 GLU HG2 H 2.141 0.08 2
216 221 21 GLU HG3 H 1.973 0.08 2
217 221 21 GLU C C 179.158 0.42 1
218 221 21 GLU CA C 59.671 0.42 1
219 221 21 GLU CB C 29.893 0.42 1
220 221 21 GLU CG C 36.426 0.42 1
221 221 21 GLU N N 118.565 0.22 1
222 222 22 GLU H H 7.818 0.08 1
223 222 22 GLU HA H 4.052 0.08 1
224 222 22 GLU HB2 H 2.194 0.08 2
225 222 22 GLU HB3 H 2.136 0.08 2
226 222 22 GLU HG2 H 2.456 0.08 2
227 222 22 GLU HG3 H 2.212 0.08 2
228 222 22 GLU C C 179.457 0.42 1
229 222 22 GLU CA C 59.366 0.42 1
230 222 22 GLU CB C 29.869 0.42 1
231 222 22 GLU CG C 36.252 0.42 1
232 222 22 GLU N N 119.233 0.22 1
233 223 23 ALA H H 7.973 0.08 1
234 223 23 ALA HA H 4.170 0.08 1
235 223 23 ALA HB H 1.412 0.08 1
236 223 23 ALA C C 179.931 0.42 1
237 223 23 ALA CA C 55.102 0.42 1
238 223 23 ALA CB C 17.889 0.42 1
239 223 23 ALA N N 122.717 0.22 1
240 224 24 VAL H H 8.592 0.08 1
241 224 24 VAL HA H 3.400 0.08 1
242 224 24 VAL HB H 2.210 0.08 1
243 224 24 VAL HG1 H 1.050 0.08 2
244 224 24 VAL HG2 H 0.916 0.08 2
245 224 24 VAL C C 177.886 0.42 1
246 224 24 VAL CA C 67.664 0.42 1
247 224 24 VAL CB C 31.565 0.42 1
248 224 24 VAL CG1 C 22.737 0.42 2
249 224 24 VAL CG2 C 24.068 0.42 1
250 224 24 VAL N N 118.786 0.22 1
251 225 25 ASN H H 8.400 0.08 1
252 225 25 ASN HA H 4.450 0.08 1
253 225 25 ASN HB2 H 2.967 0.08 2
254 225 25 ASN HB3 H 2.771 0.08 2
255 225 25 ASN HD21 H 7.559 0.08 2
256 225 25 ASN HD22 H 7.070 0.08 2
257 225 25 ASN C C 178.443 0.42 1
258 225 25 ASN CA C 56.649 0.42 1
259 225 25 ASN CB C 37.939 0.42 1
260 225 25 ASN N N 119.566 0.22 1
261 225 25 ASN ND2 N 112.654 0.22 1
262 226 26 GLU H H 7.789 0.08 1
263 226 26 GLU HA H 4.245 0.08 1
264 226 26 GLU HB2 H 2.183 0.08 2
265 226 26 GLU HB3 H 2.172 0.08 2
266 226 26 GLU HG2 H 2.374 0.08 2
267 226 26 GLU HG3 H 2.297 0.08 2
268 226 26 GLU C C 178.207 0.42 1
269 226 26 GLU CA C 59.319 0.42 1
270 226 26 GLU CB C 29.128 0.42 1
271 226 26 GLU CG C 35.211 0.42 1
272 226 26 GLU N N 122.003 0.22 1
273 227 27 VAL H H 8.240 0.08 1
274 227 27 VAL HA H 3.468 0.08 1
275 227 27 VAL HB H 2.403 0.08 1
276 227 27 VAL HG1 H 1.266 0.08 2
277 227 27 VAL HG2 H 0.796 0.08 2
278 227 27 VAL C C 177.918 0.42 1
279 227 27 VAL CA C 67.373 0.42 1
280 227 27 VAL CB C 31.743 0.42 1
281 227 27 VAL CG1 C 24.402 0.42 2
282 227 27 VAL CG2 C 21.661 0.42 2
283 227 27 VAL N N 120.599 0.22 1
284 228 28 LYS H H 8.244 0.08 1
285 228 28 LYS HA H 3.663 0.08 1
286 228 28 LYS HB2 H 1.947 0.08 2
287 228 28 LYS HB3 H 1.746 0.08 2
288 228 28 LYS HD2 H 1.765 0.08 2
289 228 28 LYS HD3 H 1.765 0.08 2
290 228 28 LYS HE2 H 2.878 0.08 2
291 228 28 LYS HE3 H 2.878 0.08 2
292 228 28 LYS HG2 H 1.143 0.08 2
293 228 28 LYS HG3 H 1.143 0.08 2
294 228 28 LYS C C 177.874 0.42 1
295 228 28 LYS CA C 61.473 0.42 1
296 228 28 LYS CB C 32.424 0.42 1
297 228 28 LYS CD C 26.201 0.42 1
298 228 28 LYS CE C 41.727 0.42 1
299 228 28 LYS CG C 26.287 0.42 1
300 228 28 LYS N N 117.273 0.22 1
301 229 29 ARG H H 7.855 0.08 1
302 229 29 ARG HA H 3.969 0.08 1
303 229 29 ARG HB2 H 1.938 0.08 2
304 229 29 ARG HB3 H 1.938 0.08 2
305 229 29 ARG HD2 H 3.228 0.08 2
306 229 29 ARG HD3 H 3.156 0.08 2
307 229 29 ARG HE H 7.564 0.08 1
308 229 29 ARG HG2 H 1.706 0.08 2
309 229 29 ARG HG3 H 1.511 0.08 2
310 229 29 ARG C C 179.959 0.42 1
311 229 29 ARG CA C 59.843 0.42 1
312 229 29 ARG CB C 30.666 0.42 1
313 229 29 ARG CD C 43.780 0.42 1
314 229 29 ARG CG C 27.598 0.42 1
315 229 29 ARG N N 118.510 0.22 1
316 229 29 ARG NE N 103.709 0.22 1
317 230 30 GLN H H 8.604 0.08 1
318 230 30 GLN HA H 4.013 0.08 1
319 230 30 GLN HB2 H 2.078 0.08 2
320 230 30 GLN HB3 H 1.958 0.08 2
321 230 30 GLN HE21 H 7.693 0.08 2
322 230 30 GLN HE22 H 6.648 0.08 2
323 230 30 GLN HG2 H 2.515 0.08 2
324 230 30 GLN HG3 H 2.417 0.08 2
325 230 30 GLN C C 179.368 0.42 1
326 230 30 GLN CA C 58.823 0.42 1
327 230 30 GLN CB C 28.128 0.42 1
328 230 30 GLN CG C 34.278 0.42 1
329 230 30 GLN N N 119.083 0.22 1
330 230 30 GLN NE2 N 110.772 0.22 1
331 231 31 ALA H H 8.691 0.08 1
332 231 31 ALA HA H 3.921 0.08 1
333 231 31 ALA HB H 1.355 0.08 1
334 231 31 ALA C C 178.548 0.42 1
335 231 31 ALA CA C 55.118 0.42 1
336 231 31 ALA CB C 19.534 0.42 1
337 231 31 ALA N N 122.115 0.22 1
338 232 32 MET H H 7.886 0.08 1
339 232 32 MET HA H 3.996 0.08 1
340 232 32 MET HB2 H 2.171 0.08 2
341 232 32 MET HB3 H 1.990 0.08 2
342 232 32 MET HG2 H 2.678 0.08 2
343 232 32 MET HG3 H 2.444 0.08 2
344 232 32 MET C C 178.786 0.42 1
345 232 32 MET CA C 58.610 0.42 1
346 232 32 MET CB C 32.085 0.42 1
347 232 32 MET CG C 32.922 0.42 1
348 232 32 MET N N 114.365 0.22 1
349 233 33 THR H H 7.863 0.08 1
350 233 33 THR HA H 3.905 0.08 1
351 233 33 THR HB H 4.236 0.08 1
352 233 33 THR HG2 H 1.215 0.08 1
353 233 33 THR C C 176.532 0.42 1
354 233 33 THR CA C 66.710 0.42 1
355 233 33 THR CB C 69.109 0.42 1
356 233 33 THR CG2 C 21.715 0.42 1
357 233 33 THR N N 115.189 0.22 1
358 234 34 GLU H H 7.815 0.08 1
359 234 34 GLU HA H 3.989 0.08 1
360 234 34 GLU HB2 H 2.071 0.08 2
361 234 34 GLU HB3 H 2.071 0.08 2
362 234 34 GLU HG2 H 2.239 0.08 2
363 234 34 GLU HG3 H 2.239 0.08 2
364 234 34 GLU C C 178.473 0.42 1
365 234 34 GLU CA C 59.093 0.42 1
366 234 34 GLU CB C 29.037 0.42 1
367 234 34 GLU CG C 35.477 0.42 1
368 234 34 GLU N N 121.890 0.22 1
369 235 35 LEU H H 7.606 0.08 1
370 235 35 LEU HA H 4.123 0.08 1
371 235 35 LEU HB2 H 1.729 0.08 2
372 235 35 LEU HB3 H 1.645 0.08 2
373 235 35 LEU HD1 H 0.867 0.08 1
374 235 35 LEU HD2 H 0.867 0.08 1
375 235 35 LEU HG H 1.752 0.08 1
376 235 35 LEU C C 178.029 0.42 1
377 235 35 LEU CA C 56.468 0.42 1
378 235 35 LEU CB C 42.630 0.42 1
379 235 35 LEU CD1 C 26.344 0.42 2
380 235 35 LEU CD2 C 24.202 0.42 2
381 235 35 LEU CG C 27.819 0.42 1
382 235 35 LEU N N 118.246 0.22 1
383 236 36 GLN H H 7.623 0.08 1
384 236 36 GLN HA H 4.232 0.08 1
385 236 36 GLN HB2 H 2.163 0.08 2
386 236 36 GLN HB3 H 2.048 0.08 2
387 236 36 GLN HE21 H 7.234 0.08 2
388 236 36 GLN HE22 H 6.754 0.08 2
389 236 36 GLN HG2 H 2.467 0.08 2
390 236 36 GLN HG3 H 2.334 0.08 2
391 236 36 GLN C C 175.920 0.42 1
392 236 36 GLN CA C 56.600 0.42 1
393 236 36 GLN CB C 29.460 0.42 1
394 236 36 GLN CG C 34.668 0.42 1
395 236 36 GLN N N 116.723 0.22 1
396 236 36 GLN NE2 N 110.901 0.22 1
397 237 37 LYS H H 7.500 0.08 1
398 237 37 LYS HA H 4.215 0.08 1
399 237 37 LYS HB2 H 1.855 0.08 2
400 237 37 LYS HB3 H 1.809 0.08 2
401 237 37 LYS HD2 H 1.647 0.08 2
402 237 37 LYS HD3 H 1.647 0.08 2
403 237 37 LYS HE2 H 2.942 0.08 2
404 237 37 LYS HE3 H 2.942 0.08 2
405 237 37 LYS HG2 H 1.490 0.08 2
406 237 37 LYS HG3 H 1.424 0.08 2
407 237 37 LYS C C 175.332 0.42 1
408 237 37 LYS CA C 57.031 0.42 1
409 237 37 LYS CB C 33.190 0.42 1
410 237 37 LYS CD C 29.517 0.42 1
411 237 37 LYS CE C 42.671 0.42 1
412 237 37 LYS CG C 24.961 0.42 1
413 237 37 LYS N N 120.605 0.22 1
414 238 38 ALA H H 7.728 0.08 1
415 238 38 ALA HA H 4.084 0.08 1
416 238 38 ALA HB H 1.315 0.08 1
417 238 38 ALA CA C 53.180 0.42 1
418 238 38 ALA CB C 20.306 0.42 1
419 238 38 ALA N N 130.347 0.22 1
stop_
save_